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- W2070529599 abstract "We present here an optimized united atom model that is able to reproduce properties of melts of n‐alkane chains of varying molecular weights. This model differs from previous models in that the Lennard‐Jones well depth for the terminal methyl group (0.2264 kcal/mol) differs from that of the methylene units (0.093 kcal/mol). The position of the minimum is at 4.5 A for both units. Properties of n‐C44H90 melts from this model are compared with experiments and those from an explicit atom model. Good agreement with experiment is obtained for static properties of the melt, specifically P–V–T behavior, chain conformations, and x‐ray scattering profiles. The large‐scale dynamics, as measured by self‐diffusion, are found to agree reasonably well with experimental results, being about 30% faster with our best united atom force field. Analysis of the end‐to‐end vector orientation autocorrelation function in terms of the Rouse model yields a monomer friction coefficient somewhat greater than that determined from the ..." @default.
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- W2070529599 date "1995-07-22" @default.
- W2070529599 modified "2023-10-18" @default.
- W2070529599 title "An optimized united atom model for simulations of polymethylene melts" @default.
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- W2070529599 doi "https://doi.org/10.1063/1.469740" @default.
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